3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol

C16H16F4N4O — CID 91777677

IUPAC3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESNc1nc(NCc2cc(C(F)(F)F)ccc2F)cc(C2CC(O)C2)n1
InChIInChI=1S/C16H16F4N4O/c17-12-2-1-10(16(18,19)20)3-9(12)7-22-14-6-13(23-15(21)24-14)8-4-11(25)5-8/h1-3,6,8,11,25H,4-5,7H2,(H3,21,22,23,24)
InChIKeyACBXFFALRZQESP-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.07
Rot. Bonds4

About 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91777677) has the molecular formula C16H16F4N4O and a molecular weight of 356.32 g/mol. Its IUPAC name is 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91777677
Molecular FormulaC16H16F4N4O
Molecular Weight356.32 g/mol
Exact Mass356.13
IUPAC Name3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESNc1nc(NCc2cc(C(F)(F)F)ccc2F)cc(C2CC(O)C2)n1
InChIInChI=1S/C16H16F4N4O/c17-12-2-1-10(16(18,19)20)3-9(12)7-22-14-6-13(23-15(21)24-14)8-4-11(25)5-8/h1-3,6,8,11,25H,4-5,7H2,(H3,21,22,23,24)
InChIKeyACBXFFALRZQESP-UHFFFAOYSA-N
XLogP3.07
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91777677) is 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol is Nc1nc(NCc2cc(C(F)(F)F)ccc2F)cc(C2CC(O)C2)n1.
What is the InChIKey of 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is ACBXFFALRZQESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O/c17-12-2-1-10(16(18,19)20)3-9(12)7-22-14-6-13(23-15(21)24-14)8-4-11(25)5-8/h1-3,6,8,11,25H,4-5,7H2,(H3,21,22,23,24).
What are the key properties of 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 356.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91777677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).